CID 156380

4h-pyran-4-one, 3-hydroxy-2-isobutyl-

Structural Information

Molecular Formula
C9H12O3
SMILES
CC(C)CC1=C(C(=O)C=CO1)O
InChI
InChI=1S/C9H12O3/c1-6(2)5-8-9(11)7(10)3-4-12-8/h3-4,6,11H,5H2,1-2H3
InChIKey
BYAVMBAAZQAOHB-UHFFFAOYSA-N
Compound name
3-hydroxy-2-(2-methylpropyl)pyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

168.07864 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.085916 132.3
[M+Na]+ 191.067858 141.2
[M-H]- 167.071364 136.0
[M+NH4]+ 186.112463 151.4
[M+K]+ 207.041798 140.8
[M+H-H2O]+ 151.075900 127.1
[M+HCOO]- 213.076841 154.4
[M+CH3COO]- 227.092491 177.1
[M+Na-2H]- 189.053306 138.5
[M]+ 168.07809142 134.8
[M]- 168.07918858 134.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe